3-butyl-2,6-dimethylquinolin-4-ol

• ChemBase ID: 184003
• Molecular Formular: C15H19NO
• Molecular Mass: 229.31746
• Monoisotopic Mass: 229.14666423
• SMILES: c12c(c(c(nc1ccc(c2)C)C)CCCC)O
• Canonical SMILES: CCCCc1c(C)nc2c(c1O)cc(cc2)C
• InChI: InChI=1S/C15H19NO/c1-4-5-6-12-11(3)16-14-8-7-10(2)9-13(14)15(12)17/h7-9H,4-6H2,1-3H3,(H,16,17)
• InChIKey: CDOJJWCLMWSITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-2,6-dimethylquinolin-4-ol
• IUPAC Traditional name: 3-butyl-2,6-dimethylquinolin-4-ol

Database IDs

• PubChem SID: 164239913
• PubChem CID: 1778739

CALCULATED PROPERTIES

• Acid pKa: 11.3023405
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.314554
• LogD (pH = 7.4): 4.3191404
• Log P: 4.319254
• Molar Refractivity: 70.4371 cm^3
• Polarizability: 28.427858 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds